4-(1,3-benzodioxol-5-ylmethoxymethyl)thiadiazol-5-amine

C11H11N3O3S — CID 62194277

IUPAC4-(1,3-benzodioxol-5-ylmethoxymethyl)thiadiazol-5-amine
SMILESNc1snnc1COCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H11N3O3S/c12-11-8(13-14-18-11)5-15-4-7-1-2-9-10(3-7)17-6-16-9/h1-3H,4-6,12H2
InChIKeyPOATUSCHENOQRK-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.57
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethoxymethyl)thiadiazol-5-amine

4-(1,3-benzodioxol-5-ylmethoxymethyl)thiadiazol-5-amine (PubChem CID 62194277) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethoxymethyl)thiadiazol-5-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethoxymethyl)thiadiazol-5-amine
PubChem CID62194277
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name4-(1,3-benzodioxol-5-ylmethoxymethyl)thiadiazol-5-amine
SMILESNc1snnc1COCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H11N3O3S/c12-11-8(13-14-18-11)5-15-4-7-1-2-9-10(3-7)17-6-16-9/h1-3H,4-6,12H2
InChIKeyPOATUSCHENOQRK-UHFFFAOYSA-N
XLogP1.57
TPSA79.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline
CID 43349968
2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline
CID 43443888
[4-(1,3-benzodioxol-5-ylmethoxymethyl)-2-pyridinyl]methanamine
CID 63889462
[5-(1,3-benzodioxol-5-ylmethoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614802
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
5-(methoxymethoxymethyl)-1,3-benzodioxole
CID 20689919
5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine
CID 54966297
5-[2-(trideuteriomethoxy)ethoxymethyl]-1,3-benzodioxole
CID 171395116
[4-(1,3-benzodioxol-5-ylmethoxymethyl)-3-chlorophenyl]methanamine
CID 102663487
4-(1,3-benzodioxol-5-ylmethoxy)pyridin-2-amine
CID 113368057
5-(difluoromethoxymethyl)-1,3-benzodioxole
CID 162716617

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethoxymethyl)thiadiazol-5-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethoxymethyl)thiadiazol-5-amine (CID 62194277) is 4-(1,3-benzodioxol-5-ylmethoxymethyl)thiadiazol-5-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethoxymethyl)thiadiazol-5-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethoxymethyl)thiadiazol-5-amine is Nc1snnc1COCc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethoxymethyl)thiadiazol-5-amine?
The InChIKey is POATUSCHENOQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c12-11-8(13-14-18-11)5-15-4-7-1-2-9-10(3-7)17-6-16-9/h1-3H,4-6,12H2.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethoxymethyl)thiadiazol-5-amine?
4-(1,3-benzodioxol-5-ylmethoxymethyl)thiadiazol-5-amine has a molecular weight of 265.29 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethoxymethyl)thiadiazol-5-amine is sourced from PubChem (CID 62194277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).